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Information card for entry 1564736
Preview
| Coordinates | 1564736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H18 O3 S |
|---|---|
| Calculated formula | C13 H18 O3 S |
| SMILES | S(=O)(=O)(C12C(=O)C3C[C@H](C[C@@H](C1)C3)C2)CC=C |
| Title of publication | Photoinduced C(sp3)‒H Sulfination Empowers a Direct and Chemoselective Introduction of the Sulfonyl Group |
| Authors of publication | Jin, Shengfei; Haug, Graham C.; Trevino, Ramon; Nguyen, Viet D.; Arman, Hadi; Larionov, Oleg V. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 6.8529 ± 0.0002 Å |
| b | 9.2662 ± 0.0003 Å |
| c | 19.1898 ± 0.0005 Å |
| α | 90° |
| β | 90.051 ± 0.002° |
| γ | 90° |
| Cell volume | 1218.56 ± 0.06 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0894 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269349 (current) | 2021-09-29 | cif/ Adding structures of 1564736, 1564737, 1564738, 1564739 via cif-deposit CGI script. |
1564736.cif |
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Users of the data should acknowledge the original authors of the
structural data.